GENERAL INFO

Title: /Ag/cluster_calcs/K_SS_IP/5_H2O 5_5600
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95844
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: H10KO5
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 49.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.174589
b = 15.174589125865516
c = 14.8384024
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
O 6.00
H 1.00
K 9.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 15.174589
b = 15.174589125865516
c = 14.838402400000003
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
O 6.00
H 1.00
K 9.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1 1 1
0 0 0

JOB |

Gibbs energy: -73.18838929 eV
E0: -73.17992645 eV
dE: 0.0001064689 eV
E-fermi: -1.9742 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License